copper;2,5-dioxa-13,19-dithia-16-azatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene;propan-2-one;diperchlorate;hydrate | 1181743-85-0

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: copper;2,5-dioxa-13,19-dithia-16-azatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene;propan-2-one;diperchlorate;hydrate
• CAS: 1181743-85-0
• 化学式: C₃H₆O*C₂₀H₂₇ClCuNO₇S₂*ClO₄
• 分子量: 714.099
• InChiKey: BVAWNJCISHJQCE-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  -5.53
• 重原子数：
  41
• 可旋转键数：
  0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  248
• 氢给体数：
  2
• 氢受体数：
  15

反应信息

• 作为产物：
  描述：

  8,9,10,11,19,20-Hexahydro-5H,7H,13H-18,21-dioxa-6,12-dithia-9-aza-dibenzo[a,g]cycloheptadecene 、 copper(II) perchlorate hexahydrate 、 丙酮 以 二氯甲烷 、 丙酮 为溶剂， 生成 copper;2,5-dioxa-13,19-dithia-16-azatricyclo[19.4.0.06,11]pentacosa-1(25),6,8,10,21,23-hexaene;propan-2-one;diperchlorate;hydrate
  参考文献：
  名称：

  Donor-Set-Induced Coordination Sphere and Oxidation-State Switching in the Copper Complexes of O₂S₂X (X = S, O and NH) Macrocycles

  摘要：

  Reaction of the O2S2X-macrocycles (L-1, X = S; L-2, X = NH; and L-3, X = O) with Cu(ClO4)(2)center dot 6H(2)O affords 1:1 (M/L) square-pyramidal Cu(II) complexes when X = S and NH but yields a rare 1:2 sandwich-type tetrahedral Cu(I) complex when X = O; the X-ray structures of all three complexes are reported. Substitution of O for S or NH in the ligand structure thus results in a donor-set-induced II/I oxidation state change of the copper, and this is accompanied by a square-pyramidal to tetrahedral topological change in the solid state. Spectrophotometric titration data (including Job plots) indicate that similar behavior occurs in acetonitrile. In further experiments aimed at investigating the generality of the above redox behavior, it was shown that the 16- and 18-membered analogs of the 17-membered L-3 also induce a similar II/I redox change in acetonitrile. It was demonstrated for L-3 that the above-induced Cu(II/I) change is also maintained when the reaction solvent is changed from acetonitrile to methanol or ethanol.

  DOI：

  10.1021/ic901009r